Information card for entry 4313589

Structure parameters

• Formula: C61 H94 Cl2 Fe2 N6 S4
• Calculated formula: C61 H86 Cl2 Fe2 N6 S4
• Title of publication: Molecular and Electronic Structures of Iron(II)/(III) Complexes Containing N,S-Coordinated, Closed-Shello-Aminothiophenolato(1-) and o-Iminothiophenolato(2-) Ligands
• Authors of publication: Prasanta Ghosh; Ameerunisha Begum; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3208 - 3215
• a: 10.643 ± 0.0008 Å
• b: 10.661 ± 0.0008 Å
• c: 17.0322 ± 0.0012 Å
• α: 76.64 ± 0.02°
• β: 72.79 ± 0.02°
• γ: 66.92 ± 0.02°
• Cell volume: 1683.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections: 0.1904
• Weighted residual factors for significantly intense reflections: 0.1641
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No